Dear all,
I would like to install amber18 in our HPC with CentOS Linux system. Everything goes well until I met the errors in building pmemd.cuda.MPI after typing './configure -cuda -mpi gnu' and 'make install':
mpif90 -DMPI -DBINTRAJ -DEMIL -DPUBFFT -DGNU_HACKS -O3 -mtune=native -DCUDA -DGTI -DMPI -DMPICH_IGNORE_CXX_SEEK -I/home/install/amber18/include -c master_setup.F90
master_setup.F90:120.30:
double precision :: val
1
Error: Symbol 'val' at (1) already has basic type of REAL
master_setup.F90:121.42:
double precision, allocatable :: repvals(:)
1
Error: Symbol 'repvals' at (1) already has basic type of REAL
master_setup.F90:122.39:
integer :: alloc_failed
1
Error: Symbol 'alloc_failed' at (1) already has basic type of INTEGER
make[4]: *** [master_setup.o] Error 1
make[4]: Leaving directory `/home/install/amber18/src/pmemd/src'
make[3]: *** [cuda_parallel_SPFP] Error 2
make[3]: Leaving directory `/home/install/amber18/src/pmemd/src'
make[2]: *** [cuda_parallel] Error 2
make[2]: Leaving directory `/home/install/amber18/src/pmemd'
make[1]: *** [cuda_parallel] Error 2
make[1]: Leaving directory `/home/install/amber18/src'
make: *** [install] Error 2
And I couldn't find 'pmemd.cuda.MPI' in $AMBERHOME/bin. I don't know what this means and thank you very much for any guidance.
All the best,
Meng Wu
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Received on Fri Mar 29 2019 - 01:30:03 PDT
